Molecule

ID:82956

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-10(15)8-11(9)14/h4-8,15H,1-3H3
InChIKey
SIBDMWFBALQFSL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(ccc2c1cc(cc2)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.374977
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7614448
LogD (pH = 7.4)
2.7569554
Log P
2.7615023
Molar Refractivity
63.8249
Polarizability
26.08542
Polar Surface Area
51.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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